153241
  -OEChem-10101305022D

 57 60  0     1  0  0  0  0  0999 V2000
    8.4282   -7.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    7.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7372   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -7.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    7.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4806   -5.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036   -6.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -5.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -5.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528   -6.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3634   -7.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347   -7.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    6.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    7.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 43  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
  9 52  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 31  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB0AAAHgAQAAAADBzhmgY/zpLIFECoArR33ASCiCA/YiAI2IGvbMmPJzbEtbuPMWhv9hta6ae42aOeCAAAQgAIAAAQAACEABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S)-tetrahydrofuran-3-yl] N-[[3-[(3-methoxy-4-oxazol-5-yl-phenyl)carbamoylamino]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-[[[3-methoxy-4-(5-oxazolyl)anilino]-oxomethyl]amino]phenyl]methyl]carbamic acid [(3S)-3-oxolanyl] ester

> <PUBCHEM_IUPAC_NAME>
[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(3-methoxy-4-oxazol-5-yl-phenyl)carbamoylamino]benzyl]carbamic acid [(3S)-tetrahydrofuran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JBPUGFODGPKTDW-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
452.169585

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
452.45986

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)OC3CCOC3)C4=CN=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)O[C@H]3CCOC3)C4=CN=CO4

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.169585

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  31  8
10  33  8
17  18  8
17  20  8
18  19  8
19  21  8
11  2  5
20  22  8
21  22  8
23  26  8
23  27  8
24  25  8
24  28  8
25  26  8
27  28  8
30  31  8
5  30  8
5  33  8

$$$$